1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide

C20H18N4O — CID 140544187

IUPAC1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)N3CCC3C(N)=O)cc2)c1
InChIInChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-9-8-19(24)20(23)25/h1-7,10,18-19H,8-9,11H2,(H2,23,25)/t18-,19?/m0/s1
InChIKeyJZZMIECTTNBTPK-OYKVQYDMSA-N
MW330.39 g/mol
LogP2.22
Rot. Bonds5

About 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide

1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide (PubChem CID 140544187) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
PubChem CID140544187
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
SMILESN#Cc1cccc(-c2ccc(C[C@@H](C#N)N3CCC3C(N)=O)cc2)c1
InChIInChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-9-8-19(24)20(23)25/h1-7,10,18-19H,8-9,11H2,(H2,23,25)/t18-,19?/m0/s1
InChIKeyJZZMIECTTNBTPK-OYKVQYDMSA-N
XLogP2.22
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2-[4-(4-carbamoyl-3-methylsulfinylphenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 140566274
1-[(1S)-1-cyano-2-[4-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 140544242
1-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544206
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
2-amino-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 134134473
3-[4-[(2R)-4-(4-aminooxan-4-yl)-2-cyano-4-oxobutyl]phenyl]benzonitrile
CID 161127367
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
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CID 72893749
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
(2S)-4-[(1S)-1-cyano-2-[4-(3-cyclopropyl-2-oxo-1,3-benzothiazol-5-yl)phenyl]ethyl]morpholine-2-carboxamide
CID 168876444
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
4-(3-cyanophenyl)-N-(dicyclopropylmethyl)-N-methylbenzamide
CID 119061327

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The IUPAC name of 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide (CID 140544187) is 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide is N#Cc1cccc(-c2ccc(C[C@@H](C#N)N3CCC3C(N)=O)cc2)c1.
What is the InChIKey of 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
The InChIKey is JZZMIECTTNBTPK-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H18N4O/c21-12-15-2-1-3-17(10-15)16-6-4-14(5-7-16)11-18(13-22)24-9-8-19(24)20(23)25/h1-7,10,18-19H,8-9,11H2,(H2,23,25)/t18-,19?/m0/s1.
What are the key properties of 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide?
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 140544187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).